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Title: Materials Data on LiHo3 by Materials Project

Abstract

LiHo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Ho atoms to form LiHo12 cuboctahedra that share corners with four equivalent LiHo12 cuboctahedra, corners with eight equivalent HoLi4Ho8 cuboctahedra, edges with eight equivalent LiHo12 cuboctahedra, edges with sixteen equivalent HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with fourteen HoLi4Ho8 cuboctahedra. There are four shorter (3.38 Å) and eight longer (3.48 Å) Li–Ho bond lengths. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Li and eight Ho atoms to form HoLi4Ho8 cuboctahedra that share corners with twelve equivalent HoLi4Ho8 cuboctahedra, edges with eight equivalent LiHo12 cuboctahedra, edges with sixteen HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with fourteen HoLi4Ho8 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.48 Å) Ho–Ho bond lengths. In the second Ho site, Ho is bonded to four equivalent Li and eight equivalent Ho atoms to form distorted HoLi4Ho8 cuboctahedra that share corners with four equivalent HoLi4Ho8 cuboctahedra, corners with eight equivalent LiHo12 cuboctahedra, edges with twenty-four HoLi4Ho8 cuboctahedra, faces with six equivalent LiHo12 cuboctahedra, and facesmore » with twelve HoLi4Ho8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-973741
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiHo3; Ho-Li
OSTI Identifier:
1314199
DOI:
https://doi.org/10.17188/1314199

Citation Formats

The Materials Project. Materials Data on LiHo3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314199.
The Materials Project. Materials Data on LiHo3 by Materials Project. United States. doi:https://doi.org/10.17188/1314199
The Materials Project. 2020. "Materials Data on LiHo3 by Materials Project". United States. doi:https://doi.org/10.17188/1314199. https://www.osti.gov/servlets/purl/1314199. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1314199,
title = {Materials Data on LiHo3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiHo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Ho atoms to form LiHo12 cuboctahedra that share corners with four equivalent LiHo12 cuboctahedra, corners with eight equivalent HoLi4Ho8 cuboctahedra, edges with eight equivalent LiHo12 cuboctahedra, edges with sixteen equivalent HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with fourteen HoLi4Ho8 cuboctahedra. There are four shorter (3.38 Å) and eight longer (3.48 Å) Li–Ho bond lengths. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Li and eight Ho atoms to form HoLi4Ho8 cuboctahedra that share corners with twelve equivalent HoLi4Ho8 cuboctahedra, edges with eight equivalent LiHo12 cuboctahedra, edges with sixteen HoLi4Ho8 cuboctahedra, faces with four equivalent LiHo12 cuboctahedra, and faces with fourteen HoLi4Ho8 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.48 Å) Ho–Ho bond lengths. In the second Ho site, Ho is bonded to four equivalent Li and eight equivalent Ho atoms to form distorted HoLi4Ho8 cuboctahedra that share corners with four equivalent HoLi4Ho8 cuboctahedra, corners with eight equivalent LiHo12 cuboctahedra, edges with twenty-four HoLi4Ho8 cuboctahedra, faces with six equivalent LiHo12 cuboctahedra, and faces with twelve HoLi4Ho8 cuboctahedra.},
doi = {10.17188/1314199},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}